2-[(5-bromopyridin-2-yl)amino]ethan-1-ol

• ChemBase ID: 49383
• Molecular Formular: C7H9BrN2O
• Molecular Mass: 217.06316
• Monoisotopic Mass: 215.98982492
• SMILES: n1c(NCCO)ccc(c1)Br
• Canonical SMILES: OCCNc1ccc(cn1)Br
• InChI: InChI=1S/C7H9BrN2O/c8-6-1-2-7(10-5-6)9-3-4-11/h1-2,5,11H,3-4H2,(H,9,10)
• InChIKey: AONZIQYJELDBQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-bromopyridin-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(5-bromopyridin-2-yl)amino]ethanol
• Synonyms: 2-[(5-Bromo-2-pyridinyl)amino]-1-ethanol

Database IDs

• MDL Number: MFCD11123700
• PubChem SID: 162054146
• PubChem CID: 23537282

CALCULATED PROPERTIES

• Acid pKa: 15.585776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8208644
• LogD (pH = 7.4): 0.90033865
• Log P: 0.90145963
• Molar Refractivity: 48.3235 cm^3
• Polarizability: 17.77776 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false